3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine

C13H19N3O2 — CID 166643113

IUPAC3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
SMILESCc1cc([N+](=O)[O-])ccc1CN1CCNC(C)C1
InChIInChI=1S/C13H19N3O2/c1-10-7-13(16(17)18)4-3-12(10)9-15-6-5-14-11(2)8-15/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyQKDOHHLNRQRATK-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.70
Rot. Bonds3

About 3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine

3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine (PubChem CID 166643113) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
PubChem CID166643113
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
SMILESCc1cc([N+](=O)[O-])ccc1CN1CCNC(C)C1
InChIInChI=1S/C13H19N3O2/c1-10-7-13(16(17)18)4-3-12(10)9-15-6-5-14-11(2)8-15/h3-4,7,11,14H,5-6,8-9H2,1-2H3
InChIKeyQKDOHHLNRQRATK-UHFFFAOYSA-N
XLogP1.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine?
The IUPAC name of 3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine (CID 166643113) is 3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine is Cc1cc([N+](=O)[O-])ccc1CN1CCNC(C)C1.
What is the InChIKey of 3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine?
The InChIKey is QKDOHHLNRQRATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-7-13(16(17)18)4-3-12(10)9-15-6-5-14-11(2)8-15/h3-4,7,11,14H,5-6,8-9H2,1-2H3.
What are the key properties of 3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine?
3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine has a molecular weight of 249.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 166643113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).